Detailed information for compound 874184

Basic information

Technical information
  • TDR Targets ID: 874184
  • Name: N-(3-bromophenyl)-4-piperidin-1-ylsulfonyl-1H -pyrrole-2-carboxamide
  • MW: 412.301 | Formula: C16H18BrN3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)NC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C16H18BrN3O3S/c17-12-5-4-6-13(9-12)19-16(21)15-10-14(11-18-15)24(22,23)20-7-2-1-3-8-20/h4-6,9-11,18H,1-3,7-8H2,(H,19,21)
  • InChiKey: PLYGXJMTDUEPBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-bromophenyl)-4-(1-piperidylsulfonyl)-1H-pyrrole-2-carboxamide
  • N-(3-bromophenyl)-4-piperidinosulfonyl-1H-pyrrole-2-carboxamide
  • E667-2849
  • NCGC00141427-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.097 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0821 0.9295 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0821 0.9295 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.0597 0.0641
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0053
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0883 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.0597 0.4744
Schistosoma mansoni cpg binding protein 0.0034 0.0276 0.0048
Echinococcus granulosus cpg binding protein 0.0034 0.0276 0.0295
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0821 0.9295 0.9295
Schistosoma mansoni cpg binding protein 0.0032 0.0255 0.0025
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0883 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0821 0.9295 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0883 1 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0054 0.0057
Echinococcus granulosus dnaJ subfamily B 0.0456 0.511 0.5497
Onchocerca volvulus 0.0883 1 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0821 0.9295 0.9295
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0821 0.9295 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0255 0.0253
Loa Loa (eye worm) hypothetical protein 0.003 0.0226 0.0225
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0232 0.0231
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0054 0.0057
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0883 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0883 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.097 1
Echinococcus multilocularis musashi 0.003 0.0232 0.0248
Loa Loa (eye worm) intermediate filament protein 0.003 0.0232 0.0231
Brugia malayi CXXC zinc finger family protein 0.0032 0.0255 0.0255
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0883 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0821 0.9295 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0821 0.9295 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.097 0.1042
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.0666 0.0478
Schistosoma mansoni hypothetical protein 0.0456 0.511 0.5382
Echinococcus multilocularis cpg binding protein 0.0034 0.0276 0.0295
Echinococcus multilocularis lamin dm0 0.003 0.0232 0.0248
Loa Loa (eye worm) hypothetical protein 0.003 0.0232 0.0231
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0821 0.9295 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0821 0.9295 0.9295
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.097 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0821 0.9295 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0883 1 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.097 0.1042
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0883 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.097 0.0814
Echinococcus granulosus lamin dm0 0.003 0.0232 0.0248
Echinococcus multilocularis lamin 0.003 0.0232 0.0248
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0072 0.0072
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.0583 0.0356
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0883 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0456 0.511 0.5497
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0883 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.097 0.0785
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0883 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.097 0.0785
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.097 0.0785
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0821 0.9295 1
Echinococcus granulosus intermediate filament protein 0.003 0.0232 0.0248
Loa Loa (eye worm) hypothetical protein 0.0014 0.0048 0.0046
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0072 0.0071
Brugia malayi intermediate filament protein 0.003 0.0232 0.0232
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.097 0.0785
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0821 0.9295 1
Schistosoma mansoni cpg binding protein 0.0034 0.0276 0.0048
Onchocerca volvulus 0.0032 0.0255 0.0023
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.097 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0883 1 1
Brugia malayi Probable ClpP-like protease 0.0094 0.097 0.097
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.0597 0.0641
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.097 1
Echinococcus granulosus lamin 0.003 0.0232 0.0248
Loa Loa (eye worm) hypothetical protein 0.0014 0.0048 0.0046
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0821 0.9295 0.9295
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0338 0.3763 0.3367
Loa Loa (eye worm) hypothetical protein 0.0094 0.097 0.0968

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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